(Nbx, Zr1–x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations

2016 ◽  
Vol 55 (11) ◽  
pp. 5445-5452 ◽  
Author(s):  
Thomas Lapauw ◽  
Darius Tytko ◽  
Kim Vanmeensel ◽  
Shuigen Huang ◽  
Pyuck-Pa Choi ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Max Phase ◽  
Functional Theory

Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

Nanoscale ◽  
2019 ◽  
Vol 11 (1) ◽  
pp. 145-157 ◽  
Author(s):  
Karolina Z. Milowska ◽  
Marek Burda ◽  
Lidia Wolanicka ◽  
Paul D. Bristowe ◽  
Krzysztof K. K. Koziol
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Density Functional Theory Calculations ◽  
Electrical Performance ◽  
Functional Theory

Density functional theory calculations supported by sonication experiments show that nitrogen doping of CNTs can effectively improve adhesion between them and the Cu matrix, and hence the mechanical properties and most importantly the electrical performance of the composite.

High-performance III–VI monolayer transistors for flexible devices

2020 ◽  
Vol 22 (13) ◽  
pp. 7039-7047 ◽  
Author(s):  
Jianhui Chen ◽  
Shuchang Cai ◽  
Rui Xiong ◽  
Baisheng Sa ◽  
Cuilian Wen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Quantum Transport ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Device Performance ◽  
Functional Theory ◽  
Group Iii ◽  
Flexible Devices

The mechanical properties of group III–VI monolayers and sub-10 nm scale device performance of corresponding MOSFETs have been investigated by using density functional theory calculations as well as ab initio quantum transport simulations.

Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study

2009 ◽  
Vol 24 (10) ◽  
pp. 3165-3173 ◽  
Author(s):  
Yongli Liu ◽  
Hong Li ◽  
Shaoqing Wang ◽  
Hengqiang Ye
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dislocation Nucleation ◽  
Partial Density ◽  
Strengthening Effect ◽  
Functional Theory ◽  
Nb Content ◽  
Shearing Energy

Nb can improve the oxidation resistance of TiAl; however, the reported concomitant effects on the mechanical properties are controversial. Therefore, the effect of different Nb additions (0∼20.83 at.% Nb) on the lattice distortion as well as dislocation nucleation and mobility of TiAl were examined by density-functional theory calculations to solve the puzzle. The calculation of the formation energy and c/a ratio showed that Nb slightly decreases the phase stability and enhances the anisotropy. The variation of shearing energy barrier demonstrates an interesting staged strengthening effect of Nb on TiAl. Further analyses of the charge density difference and the partial density of states reveal that the physical origination is the electronic anisotropy, which is correlated with the Nb content and distribution.

scholarly journals Chemical Bonding Analysis in Ti1-x-yAlxTayN Solid Solutions

2019 ◽  
Author(s):  
Sergey Eremeev ◽  
A. R. Shugurov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Solid Solutions ◽  
Chemical Bonding ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Bonding Analysis ◽  
Comprehensive Study

<div>A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1-xAlxN and Ti1-x-y AlxTayN systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique.</div><br>

scholarly journals Chemical Bonding Analysis in Ti1-x-yAlxTayN Solid Solutions

2019 ◽  
Author(s):  
Sergey Eremeev ◽  
A. R. Shugurov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Solid Solutions ◽  
Chemical Bonding ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Bonding Analysis ◽  
Comprehensive Study

<div>A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1-xAlxN and Ti1-x-y AlxTayN systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique.</div><br>

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